N-[(3S,5S)-1-methyl-5-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase ID: 839180
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccncc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-21-12-14(20-17(24)22-6-8-25-9-7-22)10-15(21)16(23)19-11-13-2-4-18-5-3-13/h2-5,14-15H,6-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: QCKWXLXIMNMNEM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-methyl-5-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-methyl-5-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide
• Synonyms: N-((3S,5S)-1-methyl-5-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.51918
• LogD (pH = 7.4): -1.3925171
• Log P: -1.330986
• Molar Refractivity: 92.4974 cm^3
• Polarizability: 35.882088 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.59
• LOG S: -0.39
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4